2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

C18H26N4O12 — CID 91568778

About 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (PubChem CID 91568778) has the molecular formula C18H26N4O12 and a molecular weight of 490.42 g/mol. Its IUPAC name is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• PubChem CID: 91568778
• Molecular Formula: C18H26N4O12
• Molecular Weight: 490.42 g/mol
• Exact Mass: 490.15
• IUPAC Name: 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
• SMILES: O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)On1c(O)ccc1O)CC(=O)O
• InChI: InChI=1S/C18H26N4O12/c23-12-1-2-13(24)22(12)34-18(33)11-19(3-5-20(7-14(25)26)8-15(27)28)4-6-21(9-16(29)30)10-17(31)32/h1-2,23-24H,3-11H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32)
• InChIKey: YTCCJEIWSULXSX-UHFFFAOYSA-N
• XLogP: -2.90
• TPSA: 230.61 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	490.42
LogP ≤ 5	-2.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid (CID 91568778) is 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)On1c(O)ccc1O)CC(=O)O.

What is the InChIKey of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

The InChIKey is YTCCJEIWSULXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O12/c23-12-1-2-13(24)22(12)34-18(33)11-19(3-5-20(7-14(25)26)8-15(27)28)4-6-21(9-16(29)30)10-17(31)32/h1-2,23-24H,3-11H2,(H,25,26)(H,27,28)(H,29,30)(H,31,32).

What are the key properties of 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid?

2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid has a molecular weight of 490.42 g/mol, XLogP of -2.90, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[bis(carboxymethyl)amino]ethyl-[2-(2,5-dihydroxypyrrol-1-yl)oxy-2-oxoethyl]amino]ethyl-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 91568778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).